N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 497698
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CC(c3nnc[nH]3)CCC1)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H22N6O3/c1-2-24-14-6-5-13(8-15(14)27-10-16(24)25)21-18(26)23-7-3-4-12(9-23)17-19-11-20-22-17/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,21,26)(H,19,20,22)
• InChIKey: SRLKVRHLQMGWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20347273
• LogD (pH = 7.4): -0.20459212
• Log P: -0.20324239
• 摩尔折射率: 101.2766 cm^3
• 极化性: 37.091934 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3